CID 135434379

5,6-dihydroxy-2-(3-{[n-(methylethyl)carbamoyl]amino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H16N4O5
SMILES
CC(C)NC(=O)NC1=CC=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C15H16N4O5/c1-7(2)16-15(24)17-9-5-3-4-8(6-9)12-18-10(14(22)23)11(20)13(21)19-12/h3-7,20H,1-2H3,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKey
BNDFGUOGPOXBMW-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(propan-2-ylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.11206 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11934 174.8
[M+Na]+ 355.10128 180.9
[M-H]- 331.10478 175.9
[M+NH4]+ 350.14588 183.0
[M+K]+ 371.07522 177.2
[M+H-H2O]+ 315.10932 165.9
[M+HCOO]- 377.11026 192.2
[M+CH3COO]- 391.12591 209.0
[M+Na-2H]- 353.08673 175.8
[M]+ 332.11151 172.9
[M]- 332.11261 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe